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Heavy metal pollution in farmland soil reduces crop yield and quality, and also potentially causes the crisis to human health. Formerly, the fact that silicon fertilizer could effectively reduce the residual concentration of heavy metal in crops have been identified at the tissue level. In this paper, molecular dynamics simulation was employed to investigate the effects of the silicified degree of silicic acids [namely the molar ratio of Si(OH)4 and SiO2] on the Cd(Ⅱ) bound in the aspect of radial distribution functions and mean square displacements. The results demonstrated that Si(OH)4 attracted Cd(Ⅱ) through the coordination, while SiO2 attracted Cd(Ⅱ) by the adsorption. In particular, when the silicified degree was 0, both the bound Cd(Ⅱ) amount and strength were the maximum value, indicating that the silicon fertilizer had the best efficiency of Cd(Ⅱ) bound as Si(OH)4. By comparing the adsorption energy and electronic transfer of Cd(Ⅱ) and Si(OH)4 adsorption onto the SiO2 surface through the quantum chemical simulation, we concluded that Cd(II) adsorption onto SiO2 surface was chemisorption, while the Si(OH)4 adsorption onto SiO2 surface was physisorption. Consequently, the adsorption capacity of Cd(Ⅱ) on the SiO2 surface was higher than that of Si(OH)4 adsorption on the SiO2 surface. Moreover, the compact hydration layers around Cd(Ⅱ) prevented the process of Cd(II) adsorption on the SiO2 surface, even so, the counter ion Cl- in the system promoted the adsorption process. The mechanism of silicon fertilizer binding heavy metal Cd(II) was investigated and revealed at the molecular and electronic level. This work has expanded the possibility of theoretical guidance for the design of silicon fertilizer.
This article was published in the following journal.
Name: The journal of physical chemistry. A
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The purpose of this study is to determine whether spherical silica can achieve similar or greater extrinsic dental stain and plaque removal, in comparison to dentifrices containing higher ...
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A non-crystalline form of silicon oxide that has absorptive properties. It is commonly used as a desiccating agent and as a stationary phase for CHROMATOGRAPHY. The fully hydrated form of silica gel has distinct properties and is referred to as SILICIC ACID.
The generic term for salts derived from silica or the silicic acids. They contain silicon, oxygen, and one or more metals, and may contain hydrogen. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th Ed)
Substances that are toxic to cells; they may be involved in immunity or may be contained in venoms. These are distinguished from CYTOSTATIC AGENTS in degree of effect. Some of them are used as CYTOTOXIC ANTIBIOTICS. The mechanism of action of many of these are as ALKYLATING AGENTS or MITOSIS MODULATORS.
Hydrated silicon dioxide that occurs in nature. It is insoluble in water or acids except hydrofluoric acid. (From Merck Index, 11th ed)
Establishment of the level of a quantifiable effect indicative of a biologic process. The evaluation is frequently to detect the degree of toxic or therapeutic effect.
A genetically modified organism (GMO) is an organism whose genetic material has been altered using genetic engineering techniques. Organisms that have been genetically modified include micro-organisms such as bacteria and yeast, insects, plants, fish, an...